Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 87, 1996 - Issue 4: Amyand David Buckinghham-To Celebrate his Sixtyfifth Birthday. Part I
Submit an article Journal homepage
137
Views
28
CrossRef citations to date
0
Altmetric
Original Articles

The use of density matrix expansions for calculating molecular exchange energies

Richard M. Koehl Department of Chemistry and Rice Quantum Institute, Rice University, PO Box 1892, Houston, TX, 77251, USA
,
Gregory K. Odom Department of Chemistry and Rice Quantum Institute, Rice University, PO Box 1892, Houston, TX, 77251, USA
&
Gustavo E. Scuseria Department of Chemistry and Rice Quantum Institute, Rice University, PO Box 1892, Houston, TX, 77251, USA
Pages 835-843 | Received 26 Jun 1995, Accepted 03 Aug 1995, Published online: 22 Aug 2006

References

  • Yang , W. and Parr , R.G. 1989 . Density-Functional Theory of Atoms and Molecules , New York : Oxford University Press .
  • Lee , C. and Parr , R.G. 1987 . Phys. Rev. A , 35 : 2377 – 2377 .
  • Göerling , A. and Levy , M. 1944 . Phys. Rev. A , 50 : 196 – 196 .
  • Negele , J.W. and Vautherin , D. 1972 . Phys. Rev. C , 5 : 1472 – 1472 .
  • Negele , J.W. and Vautherin , D. 1975 . Phys. Rev. C , 11 : 1031 – 1031 .
  • Campi , X. and Bouyssy , A. 1978 . Phys. Lett. B , 73 : 263 – 263 .
  • Laming , G.J. , Handy , N.C. and Miller , W.H. 1995 . J. phys. Chem. , 99 : 1880 – 1880 .
  • Meyer , J. , Bartel , J. , Brack , M. , Quentin , P. and Aicher , S. 1986 . Phys. Lett. B , 172 : 122 – 122 .
  • Becke , A.D. 1988 . Phys. Rev. A , 38 : 3098 – 3098 .
  • Watson , G.N. 1944 . A Treatise on the Theory of Bessel Functions , New York : Macmillan .
  • Luke , Y.L. 1962 . Integrals of Bessel Functions , New York : McGraw-Hill .
  • Schafheitlin , P. 1908 . Die Theorie der Besselchen Funktionen , Leipzig and Berlin : Teubner . Schafheitlin, P., 1987, Math. Ann. 30, 157.
  • Alrichs , R. , Bär , M. , Ehrig , M. , Häser , M. , Horn , H. and Kölmel , C. 1992 . Turbomole version 2 (Quantum Chemistry Group, University of Karlsruhe 1992); Alrichs, R., Bär, M., Häser, M., Horn, H., and Kölmel, C., 1989, Chem. Phys. Lett., 162, 165; Häser, M., and Alrichs, R., 1989, J. comput. Chem., 10, 104.
  • Frisch , M.J. , Trucks , G.W. , Schlegel , H.B. , Gill , P.M.W. , Johnson , B.G. , Wong , M.W. , Foresman , J.B. , Robb , M.A. , Head-Gordon , M. , Replogle , E.S. , Gomperts , R. , Andres , J.L. , Raghavachari , K. , Binkley , J.S. , Gonzalez , C. , Martin , R.L. , Fox , D.J. , Defrees , D.J. , Baker , J. , Stewart , J.J.P. and Pople , J.A. 1993 . Gaussian 92/DFT , Pittsburgh, PA : Gaussian Inc. . Revision G.2
  • Curtiss , L.A. , Raghavachari , K. , Trucks , G.W. and Pople , J.A. 1991 . J. chem. Phys. , 94 : 7721 – 7721 .
  • Lebedev , V.I. 1975 . Zh. Vychisl. Mat. Mat. Fiz. , 15 : 48 – 48 . Lebedev, V. I., 1976, ibid., 16, 293; Lebedev, V. I., 1977, Sib. Mat. Zh., 18, 132.
  • Becke , A.D. 1983 . Int. J. Quantum Chem. , 23 : 1915 – 1915 . Becke, A. D., 1986, J. chem. Phys., 85, 7184; Becke, A. D., 1989, Phys. Rev. A, 39, 3761.
  • Ghosh , S.K. , Berkowitz , M. and Parr , R.G. 1984 . Proc. Natl. Acad. Sci. USA , 81 : 8028 – 8028 . Berkowitz, M., 1986, Chem. Phys. Lett., 129, 486.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.